2-propyloxan-4-one

• ChemBase ID: 274683
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(=O)CC(OCC1)CCC
• Canonical SMILES: CCCC1CC(=O)CCO1
• InChI: InChI=1S/C8H14O2/c1-2-3-8-6-7(9)4-5-10-8/h8H,2-6H2,1H3
• InChIKey: HFDVOWYGLVKDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyloxan-4-one
• IUPAC Traditional name: 2-propyloxan-4-one
• Synonyms: 2-propyloxan-4-one

Database IDs

• MDL Number: MFCD19650734
• PubChem SID: 164330593
• PubChem CID: 12575876

CALCULATED PROPERTIES

• Acid pKa: 18.15445
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4911789
• LogD (pH = 7.4): 1.4911789
• Log P: 1.4911789
• Molar Refractivity: 39.0317 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.12

Product Information

• Purity: 95%